2-[bis(carboxymethyl)amino]-2-sulfoacetic acid

C6H9NO9S — CID 89018644

IUPAC2-[bis(carboxymethyl)amino]-2-sulfoacetic acid
SMILESO=C(O)CN(CC(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H9NO9S/c8-3(9)1-7(2-4(10)11)5(6(12)13)17(14,15)16/h5H,1-2H2,(H,8,9)(H,10,11)(H,12,13)(H,14,15,16)
InChIKeySRIBKUSSLCKKIP-UHFFFAOYSA-N
MW271.20 g/mol
LogP-2.24
Rot. Bonds7

About 2-[bis(carboxymethyl)amino]-2-sulfoacetic acid

2-[bis(carboxymethyl)amino]-2-sulfoacetic acid (PubChem CID 89018644) has the molecular formula C6H9NO9S and a molecular weight of 271.20 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-2-sulfoacetic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-2-sulfoacetic acid
PubChem CID89018644
Molecular FormulaC6H9NO9S
Molecular Weight271.20 g/mol
Exact Mass271.00
IUPAC Name2-[bis(carboxymethyl)amino]-2-sulfoacetic acid
SMILESO=C(O)CN(CC(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H9NO9S/c8-3(9)1-7(2-4(10)11)5(6(12)13)17(14,15)16/h5H,1-2H2,(H,8,9)(H,10,11)(H,12,13)(H,14,15,16)
InChIKeySRIBKUSSLCKKIP-UHFFFAOYSA-N
XLogP-2.24
TPSA169.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 5-2.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-2-sulfoacetic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-2-sulfoacetic acid (CID 89018644) is 2-[bis(carboxymethyl)amino]-2-sulfoacetic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-2-sulfoacetic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-2-sulfoacetic acid is O=C(O)CN(CC(=O)O)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-2-sulfoacetic acid?
The InChIKey is SRIBKUSSLCKKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO9S/c8-3(9)1-7(2-4(10)11)5(6(12)13)17(14,15)16/h5H,1-2H2,(H,8,9)(H,10,11)(H,12,13)(H,14,15,16).
What are the key properties of 2-[bis(carboxymethyl)amino]-2-sulfoacetic acid?
2-[bis(carboxymethyl)amino]-2-sulfoacetic acid has a molecular weight of 271.20 g/mol, XLogP of -2.24, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-2-sulfoacetic acid is sourced from PubChem (CID 89018644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).